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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C5H11N (Piperidine)
1A' NH equatorial
1910171554
InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 INChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N
PBEPBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6395 |
1.3328 |
0.0000 |
|
-0.2025 |
0.6066 |
1.3328 |
| H2 |
0.5802 |
2.4353 |
0.0000 |
|
-0.1837 |
0.5504 |
2.4353 |
| H3 |
1.7167 |
1.0745 |
0.0000 |
|
-0.5435 |
1.6284 |
1.0745 |
| C4 |
-0.0141 |
0.7519 |
1.2653 |
|
1.2047 |
0.3872 |
0.7519 |
| C5 |
-0.0141 |
0.7519 |
-1.2653 |
|
-1.1958 |
-0.4140 |
0.7519 |
| C6 |
-0.0141 |
-0.7821 |
-1.2129 |
|
-1.1460 |
-0.3974 |
-0.7821 |
| C7 |
-0.0141 |
-0.7821 |
1.2129 |
|
1.1550 |
0.3706 |
-0.7821 |
| N8 |
-0.7071 |
-1.2303 |
0.0000 |
|
0.2239 |
-0.6708 |
-1.2303 |
| H9 |
-0.7668 |
-2.2527 |
0.0000 |
|
0.2428 |
-0.7274 |
-2.2527 |
| H10 |
0.5133 |
1.0966 |
2.1720 |
|
1.8978 |
1.1746 |
1.0966 |
| H11 |
0.5133 |
1.0966 |
-2.1720 |
|
-2.2228 |
-0.2007 |
1.0966 |
| H12 |
-1.0604 |
1.1000 |
1.3368 |
|
1.6038 |
-0.5826 |
1.1000 |
| H13 |
-1.0604 |
1.1000 |
-1.3368 |
|
-0.9323 |
-1.4291 |
1.1000 |
| H14 |
1.0456 |
-1.1381 |
-1.2621 |
|
-1.5282 |
0.5922 |
-1.1381 |
| H15 |
1.0456 |
-1.1381 |
1.2621 |
|
0.8661 |
1.3914 |
-1.1381 |
| H16 |
-0.5378 |
-1.1980 |
-2.0912 |
|
-1.8134 |
-1.1723 |
-1.1980 |
| H17 |
-0.5378 |
-1.1980 |
2.0912 |
|
2.1540 |
0.1519 |
-1.1980 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.1041 |
1.1077 |
1.5381 |
1.5381 |
2.5241 |
2.5241 |
2.8953 |
3.8514 |
2.1885 |
2.1885 |
2.1750 |
2.1750 |
2.8041 |
2.8041 |
3.4877 |
3.4877 |
| H2 |
1.1041 |
| 1.7729 |
2.1881 |
2.1881 |
3.4894 |
3.4894 |
3.8850 |
4.8777 |
2.5523 |
2.5523 |
2.5023 |
2.5023 |
3.8182 |
3.8182 |
4.3386 |
4.3386 |
| H3 |
1.1077 |
1.7729 |
| 2.1681 |
2.1681 |
2.8131 |
2.8131 |
3.3447 |
4.1519 |
2.4832 |
2.4832 |
3.0822 |
3.0822 |
2.6342 |
2.6342 |
3.8237 |
3.8237 |
| C4 |
1.5381 |
2.1881 |
2.1681 |
| 2.5306 |
2.9146 |
1.5349 |
2.4516 |
3.3459 |
1.1042 |
3.4946 |
1.1050 |
2.8261 |
3.3291 |
2.1668 |
3.9170 |
2.1814 |
| C5 |
1.5381 |
2.1881 |
2.1681 |
2.5306 |
|
1.5349 |
2.9146 |
2.4516 |
3.3459 |
3.4946 |
1.1042 |
2.8261 |
1.1050 |
2.1668 |
3.3291 |
2.1814 |
3.9170 |
| C6 |
2.5241 |
3.4894 |
2.8131 |
2.9146 |
1.5349 |
| 2.4258 |
1.4671 |
2.0495 |
3.9071 |
2.1743 |
3.3374 |
2.1570 |
1.1190 |
2.7158 |
1.1040 |
3.3712 |
| C7 |
2.5241 |
3.4894 |
2.8131 |
1.5349 |
2.9146 |
2.4258 |
|
1.4671 |
2.0495 |
2.1743 |
3.9071 |
2.1570 |
3.3374 |
2.7158 |
1.1190 |
3.3712 |
1.1040 |
| N8 |
2.8953 |
3.8850 |
3.3447 |
2.4516 |
2.4516 |
1.4671 |
1.4671 |
|
1.0242 |
3.4091 |
3.4091 |
2.7097 |
2.7097 |
2.1618 |
2.1618 |
2.0983 |
2.0983 |
| H9 |
3.8514 |
4.8777 |
4.1519 |
3.3459 |
3.3459 |
2.0495 |
2.0495 |
1.0242 |
| 4.1922 |
4.1922 |
3.6213 |
3.6213 |
2.4739 |
2.4739 |
2.3533 |
2.3533 |
| H10 |
2.1885 |
2.5523 |
2.4832 |
1.1042 |
3.4946 |
3.9071 |
2.1743 |
3.4091 |
4.1922 |
| 4.3441 |
1.7817 |
3.8456 |
4.1316 |
2.4709 |
4.9544 |
2.5252 |
| H11 |
2.1885 |
2.5523 |
2.4832 |
3.4946 |
1.1042 |
2.1743 |
3.9071 |
3.4091 |
4.1922 |
4.3441 |
| 3.8456 |
1.7817 |
2.4709 |
4.1316 |
2.5252 |
4.9544 |
| H12 |
2.1750 |
2.5023 |
3.0822 |
1.1050 |
2.8261 |
3.3374 |
2.1570 |
2.7097 |
3.6213 |
1.7817 |
3.8456 |
| 2.6736 |
4.0248 |
3.0741 |
4.1600 |
2.4745 |
| H13 |
2.1750 |
2.5023 |
3.0822 |
2.8261 |
1.1050 |
2.1570 |
3.3374 |
2.7097 |
3.6213 |
3.8456 |
1.7817 |
2.6736 |
| 3.0741 |
4.0248 |
2.4745 |
4.1600 |
| H14 |
2.8041 |
3.8182 |
2.6342 |
3.3291 |
2.1668 |
1.1190 |
2.7158 |
2.1618 |
2.4739 |
4.1316 |
2.4709 |
4.0248 |
3.0741 |
| 2.5242 |
1.7884 |
3.7089 |
| H15 |
2.8041 |
3.8182 |
2.6342 |
2.1668 |
3.3291 |
2.7158 |
1.1190 |
2.1618 |
2.4739 |
2.4709 |
4.1316 |
3.0741 |
4.0248 |
2.5242 |
| 3.7089 |
1.7884 |
| H16 |
3.4877 |
4.3386 |
3.8237 |
3.9170 |
2.1814 |
1.1040 |
3.3712 |
2.0983 |
2.3533 |
4.9544 |
2.5252 |
4.1600 |
2.4745 |
1.7884 |
3.7089 |
| 4.1825 |
| H17 |
3.4877 |
4.3386 |
3.8237 |
2.1814 |
3.9170 |
3.3712 |
1.1040 |
2.0983 |
2.3533 |
2.5252 |
4.9544 |
2.4745 |
4.1600 |
3.7089 |
1.7884 |
4.1825 |
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Maximum atom distance is 4.9544Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.449 |
|
C1 |
C5 |
C6 |
110.449 |
|
C4 |
C1 |
C5 |
110.707 |
|
C4 |
C7 |
N8 |
109.484 |
|
C5 |
C6 |
N8 |
109.484 |
|
C6 |
N8 |
C7 |
111.534 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.773 |
|
C1 |
C4 |
H12 |
109.669 |
|
C1 |
C5 |
H11 |
110.773 |
|
C1 |
C5 |
H13 |
109.669 |
|
H2 |
C1 |
H3 |
106.559 |
|
H2 |
C1 |
C4 |
110.752 |
|
H2 |
C1 |
C5 |
110.752 |
|
H3 |
C1 |
C4 |
108.976 |
|
H3 |
C1 |
C5 |
108.976 |
|
C4 |
C7 |
H15 |
108.448 |
|
C4 |
C7 |
H17 |
110.445 |
|
C5 |
C6 |
H14 |
108.448 |
|
C5 |
C6 |
H16 |
110.445 |
|
C6 |
C5 |
H11 |
109.880 |
|
C6 |
C5 |
H13 |
108.487 |
|
C6 |
N8 |
H9 |
109.421 |
|
C7 |
C4 |
H10 |
109.880 |
|
C7 |
C4 |
H12 |
108.487 |
|
C7 |
N8 |
H9 |
109.421 |
|
N8 |
C6 |
H14 |
112.739 |
|
N8 |
C6 |
H16 |
108.578 |
|
N8 |
C7 |
H15 |
112.739 |
|
N8 |
C7 |
H17 |
108.578 |
|
H10 |
C4 |
H12 |
107.507 |
|
H11 |
C5 |
H13 |
107.507 |
|
H14 |
C6 |
H16 |
107.126 |
|
H15 |
C7 |
H17 |
107.126 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.